1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone

C15H14ClN3O3S — CID 172882469

IUPAC1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CC(COc3cncc(Cl)n3)C2)s1
InChIInChI=1S/C15H14ClN3O3S/c1-9(20)11-2-3-12(23-11)15(21)19-6-10(7-19)8-22-14-5-17-4-13(16)18-14/h2-5,10H,6-8H2,1H3
InChIKeyATBFMTUEXQOCCN-UHFFFAOYSA-N
MW351.82 g/mol
LogP2.55
Rot. Bonds5

About 1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone

1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 172882469) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.82 g/mol. Its IUPAC name is 1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID172882469
Molecular FormulaC15H14ClN3O3S
Molecular Weight351.82 g/mol
Exact Mass351.04
IUPAC Name1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CC(COc3cncc(Cl)n3)C2)s1
InChIInChI=1S/C15H14ClN3O3S/c1-9(20)11-2-3-12(23-11)15(21)19-6-10(7-19)8-22-14-5-17-4-13(16)18-14/h2-5,10H,6-8H2,1H3
InChIKeyATBFMTUEXQOCCN-UHFFFAOYSA-N
XLogP2.55
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone (CID 172882469) is 1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CC(COc3cncc(Cl)n3)C2)s1.
What is the InChIKey of 1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is ATBFMTUEXQOCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c1-9(20)11-2-3-12(23-11)15(21)19-6-10(7-19)8-22-14-5-17-4-13(16)18-14/h2-5,10H,6-8H2,1H3.
What are the key properties of 1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone?
1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 351.82 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 172882469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).